4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide

C21H23F5N2O4 — CID 166158924

IUPAC4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide
SMILESCc1c(C2COC(C(F)(F)F)C2C)ccc(F)c1F.O=CNc1ccc(C(O)CO)nc1
InChIInChI=1S/C13H13F5O.C8H10N2O3/c1-6-8(3-4-10(14)11(6)15)9-5-19-12(7(9)2)13(16,17)18;11-4-8(13)7-2-1-6(3-9-7)10-5-12/h3-4,7,9,12H,5H2,1-2H3;1-3,5,8,11,13H,4H2,(H,10,12)
InChIKeyNEDXOVKMKUSTMI-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.63
Rot. Bonds5

About 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide

4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide (PubChem CID 166158924) has the molecular formula C21H23F5N2O4 and a molecular weight of 462.42 g/mol. Its IUPAC name is 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide.

Molecular Properties

Compound Name4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide
PubChem CID166158924
Molecular FormulaC21H23F5N2O4
Molecular Weight462.42 g/mol
Exact Mass462.16
IUPAC Name4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide
SMILESCc1c(C2COC(C(F)(F)F)C2C)ccc(F)c1F.O=CNc1ccc(C(O)CO)nc1
InChIInChI=1S/C13H13F5O.C8H10N2O3/c1-6-8(3-4-10(14)11(6)15)9-5-19-12(7(9)2)13(16,17)18;11-4-8(13)7-2-1-6(3-9-7)10-5-12/h3-4,7,9,12H,5H2,1-2H3;1-3,5,8,11,13H,4H2,(H,10,12)
InChIKeyNEDXOVKMKUSTMI-UHFFFAOYSA-N
XLogP3.63
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-{[4-Fluoro-2-(trifluoromethyl)phenyl]methyl}-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 69482575
1-[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)urea
CID 53591355
(+/-)-7-[(4-Fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 54707849
(6R,9R)-3-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 57911417
(6R,9R)-6-(2,3-difluorophenyl)-3-(dimethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 57911469
tert-butyl (5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-ylcarbamate
CID 58467988
tert-butyl (5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-ylcarbamate
CID 58468018
N-[2,2-difluoro-2-(4-fluorophenyl)-1-[5-(hydroxymethyl)-2-pyridinyl]ethyl]acetamide
CID 67067941
N-[1-(2,3-difluorophenyl)-2-fluoro-1-[5-(hydroxymethyl)-2-pyridinyl]ethyl]acetamide
CID 67067998
N-[2,2-difluoro-1-(4-fluorophenyl)-1-[5-(hydroxymethyl)pyridin-2-yl]ethyl]acetamide
CID 67068020
N-[1-(3,4-difluorophenyl)-2,2-difluoro-1-[5-(hydroxymethyl)-2-pyridinyl]ethyl]acetamide
CID 67068035
[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
CID 68178718

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide?
The IUPAC name of 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide (CID 166158924) is 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide.
What is the SMILES notation for 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide?
The canonical SMILES for 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide is Cc1c(C2COC(C(F)(F)F)C2C)ccc(F)c1F.O=CNc1ccc(C(O)CO)nc1.
What is the InChIKey of 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide?
The InChIKey is NEDXOVKMKUSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O.C8H10N2O3/c1-6-8(3-4-10(14)11(6)15)9-5-19-12(7(9)2)13(16,17)18;11-4-8(13)7-2-1-6(3-9-7)10-5-12/h3-4,7,9,12H,5H2,1-2H3;1-3,5,8,11,13H,4H2,(H,10,12).
What are the key properties of 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide?
4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide has a molecular weight of 462.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-2-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane;N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide is sourced from PubChem (CID 166158924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).